Information card for entry 4033597

Structure parameters

• Formula: C14 H10 Br N3
• Calculated formula: C14 H10 Br N3
• SMILES: Brc1c(/N=N/c2c3ccccc3[nH]c2)cccc1
• Title of publication: Substituent Effects on 3-Arylazoindole Photoswitches.
• Authors of publication: Simeth, Nadja A.; Bellisario, Alfredo; Crespi, Stefano; Fagnoni, Maurizio; König, Burkhard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6565 - 6575
• a: 13.7408 ± 0.0002 Å
• b: 10.8233 ± 0.0002 Å
• c: 16.535 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2459.1 ± 0.07 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No